Cluster Computing and the Grid, IEEE International Symposium on (2009)
May 18, 2009 to May 21, 2009
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algorithm has been developed to simulate H diffusion in materials by our group, it is often not computationally feasible for large-scale models on a conventional single system. We thus gridify the NEB+MD/QM algorithm on the top of an integrated framework developed by our group. A two days simulation on H diffusion in alumina has been successfully carried out over a Trans-Pacific Grid infrastructure consisting of supercomputers provided by TeraGrid and AIST. In this paper, we describe the NEB+MD/QM algorithm, briefly introduce the framework middleware, present the grid enablement work, and report the techniques to achieve fault-tolerance and load-balance for sustainable simulation. We believe our experience is of benefit to both middleware developers and application users.
Grid Enablement, Fault Tolerence, Load Balance, Large Scale Computation, Long Time Computation, TeraGrid, MD/QM+NEB
H. Takemiya, Y. Song, A. Nakano, Y. Tanaka, S. Ogata and S. Sekiguchi, "The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications," Cluster Computing and the Grid, IEEE International Symposium on(CCGRID), Shanghai, China, 2009, pp. 100-107.